Determination of preferred conformations of benzenetricarboxylic acids by means of genetic algorithm MNC for multi-modal search

R. Tijar, M. Bourjila, A. EL Guerdaoui, B. El Merbouh, R. Drissi El Bouzaidi and A. El Gridani

Abstract

The structures of benzenetricarboxylic acids: hemimellitic, trimellitic and trimesic have been investigated using genetic algorithm MNC. Calculated structures and heats of formation, using semi-empiric method AM1, are reported for all the lower-energy conformers of each species. In effect, hemimellitic acid and trimellitic in which the carboxyl groups are linked to the benzene ring in adjacent (ortho) positions assume a non-planar geometry, while trimesic acid which having no carboxylic groups in the ortho-position adopted a planar structure in the two most stable conformations.